3-[(1R)-1-hydroxy-3-oxobutyl]-4,7,8-trimethoxy-1H-quinolin-2-one
PubChem CID: 163187195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(1R)-1-hydroxy-3-oxobutyl]-4,7,8-trimethoxy-1H-quinolin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C16H19NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGAKTQSJNNGYQZ-SNVBAGLBSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.072 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.966 |
| Compound Name | 3-[(1R)-1-hydroxy-3-oxobutyl]-4,7,8-trimethoxy-1H-quinolin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.121 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 321.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.665178930434783 |
| Inchi | InChI=1S/C16H19NO6/c1-8(18)7-10(19)12-14(22-3)9-5-6-11(21-2)15(23-4)13(9)17-16(12)20/h5-6,10,19H,7H2,1-4H3,(H,17,20)/t10-/m1/s1 |
| Smiles | CC(=O)C[C@H](C1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients